RUBIDIUM K(2)L(8)M(18)4S(2)4P(6)5S(1), 2S (53333/533/5) Nuclear Charge = 37.00 Symmetry Species S P D Number of CGTFs 5 3 1 Number of Closed Shells 4 3 1 Number of Open Shells 1 0 0 Open Shell Occupation Numbers 1 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 ### Total Energy = -2937.5975778225 Virial Ratio = -1.9999999725 Kinetic Energy = 2937.5976585562 Potential Energy = -5875.1952363787 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 52745.1996922 7932.1770609 1803.6438749 509.6346152 157.8728059 Coeff.= .0050756 .0381455 .1748954 .4641969 .4555893 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 266.9491107 32.1899542 13.5257943 Coeff.= -.1118410 .6333417 .4417633 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 24.1868267 4.1749475 1.8470651 Coeff.= -.2441972 .7554448 .3826722 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.8379835 .5235854 .2160566 Coeff.= -.2504421 .7382358 .4115357 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .1893261 .0332099 .0146333 Coeff.= -.1570898 .6960551 .4085141 CGTF# 6: Type = 2p Primitives = 5 Expnt.= 1748.7370920 413.1321751 131.7564067 47.5084825 17.8570227 Coeff.= .0083814 .0637543 .2530840 .5153553 .3347715 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 76.3422790 8.0950897 2.8424650 Coeff.= -.0221039 .5029248 .5788769 CGTF# 8: Type = 2p Primitives = 3 Expnt.= .9167375 .3760616 .1472710 Coeff.= .3278660 .5596469 .2175807 CGTF# 9: Type = 3d Primitives = 5 Expnt.= 126.9361925 36.8749665 13.0938875 4.8468504 1.7105798 Coeff.= .0212481 .1295941 .3614265 .4947429 .2640504 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -551.2278691 -74.9957461 -12.1127479 -1.5180227 -.1374840 CGTF# 1 -.9925840 -.3476530 -.1417971 -.0480477 .0097584 CGTF# 2 -.0233618 1.0456466 .5098953 .1733150 -.0380269 CGTF# 3 .0054951 .0158061 -1.1027994 -.4806912 .0928255 CGTF# 4 -.0015496 -.0018937 -.0070213 1.0875276 -.3190047 CGTF# 5 .0002851 .0003123 .0004842 .0042266 1.0417831 P Symmetry 2P 3P 4P Orbital Energy = -67.8823217 -9.4672458 -.8060951 CGTF# 6 .9922462 .4176700 .1248847 CGTF# 7 .0204925 -1.0663772 -.4272539 CGTF# 8 -.0020467 -.0297447 1.0660047 D Symmetry 3D Orbital Energy = -4.7144597 CGTF# 9 1.0000000 ==================================================================================== STRONTIUM K(2)L(8)M(18)4S(2)4P(6)5S(2), 1S (53333/533/5) Nuclear Charge = 38.00 Symmetry Species S P D Number of CGTFs 5 3 1 Number of Closed Shells 5 3 1 Number of Open Shells 0 0 0 Open Shell Occupation Numbers 0 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 ### Total Energy = -3130.7524997800 Virial Ratio = -1.9999999442 Kinetic Energy = 3130.7526743286 Potential Energy = -6261.5051741086 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 55769.7460243 8386.9976284 1907.0964161 538.9534064 166.9831745 Coeff.= .0050618 .0380461 .1745257 .4637451 .4563983 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 282.0752549 34.1202508 14.3815296 Coeff.= -.1121448 .6327693 .4423237 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 25.7081208 4.4689752 1.9967219 Coeff.= -.2469754 .7627864 .3765033 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 3.1127920 .6032987 .2621836 Coeff.= -.2676580 .7606599 .3976087 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .3130013 .0522563 .0215775 Coeff.= -.1774039 .6897166 .4244520 CGTF# 6: Type = 2p Primitives = 5 Expnt.= 1863.4138875 440.3094675 140.4957632 50.7149679 19.1026980 Coeff.= .0082820 .0631274 .2515565 .5146194 .3370572 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 80.6248871 8.7276242 3.1108005 Coeff.= -.0220965 .5002387 .5796055 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.0388519 .4374412 .1748993 Coeff.= .3495925 .5660366 .1796269 CGTF# 9: Type = 3d Primitives = 5 Expnt.= 139.0039882 40.4881564 14.4398813 5.3897159 1.9282311 Coeff.= .0205703 .1270083 .3591210 .4965660 .2622920 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -583.4471915 -80.3356705 -13.4548167 -1.8914560 -.1780531 CGTF# 1 .9924973 -.3485202 .1434522 -.0512340 .0128530 CGTF# 2 .0235938 1.0456876 -.5151114 .1850017 -.0490373 CGTF# 3 -.0056718 .0161507 1.1045228 -.5109289 .1255691 CGTF# 4 .0017112 -.0020610 .0073877 1.0983166 -.3851542 CGTF# 5 -.0003813 .0004025 -.0005305 .0034855 1.0595382 P Symmetry 2P 3P 4P Orbital Energy = -72.9724016 -10.6806370 -1.0941998 CGTF# 6 .9918821 .4233815 .1361921 CGTF# 7 .0212298 -1.0668741 -.4654286 CGTF# 8 -.0022483 -.0314744 1.0781176 D Symmetry 3D Orbital Energy = -5.6773828 CGTF# 9 1.0000000